3-dehydrolithocholate

Chemical Formula:

C₂₄H₃₇O₃

Molecular Weight:

373.554 Daltons

Monoisotopic Mass:

374.2820950861 Daltons

SMILES:

CC([CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34)))))CCC(=O)[O-]

InChI:

1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1

InChIKey:

KIQFUORWRVZTHT-OPTMKGCMSA-M

Synonyms

3-ketocholanic acid
3-ketocholanate
3-oxo-5β-cholanate
3-oxo-5β-cholan-24-oate

Databases

MetaCyc: 3-OXO-5-BETA-CHOLANATE

ChEBI: 11867

PubChem (CID): 9548901

KEGG: C03070

Seed: cpd01967

MetaNetX: MNXM3488